29810717 -OEChem-05042412373D 46 48 0 0 0 0 0 0 0999 V2000 4.4866 -1.9115 0.6076 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4492 1.1002 -2.4189 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 5.0149 0.7244 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6171 0.3704 -0.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 -3.2152 0.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -1.8273 -0.1218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 -2.6456 0.8914 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -0.9293 -0.7084 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2841 -1.0189 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 -0.6141 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9318 -1.3274 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4407 -1.9656 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 0.0032 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 -0.8344 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3634 0.4079 -1.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 -1.8909 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 0.7165 -1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9504 1.4404 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6725 -1.0012 2.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7934 2.3932 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0648 -3.1890 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5994 -0.9266 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4563 -3.2813 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2236 -2.1501 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 2.2124 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 3.4600 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 3.0983 1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 4.3458 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 4.1650 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 -2.1237 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 0.2657 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0157 -0.3741 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 1.5137 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1868 1.0691 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8422 1.9553 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4213 -1.5098 2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0073 0.0115 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -0.9831 2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 -4.0843 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 -0.0565 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 -4.2342 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3069 -2.2224 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 1.3825 2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 3.6098 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 2.9564 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 5.1758 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 3 29 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 7 16 2 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 32 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 21 2 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 22 2 0 0 0 0 15 17 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 M END > 29810717 > 1 > 1 185 150 162 30 146 71 57 95 163 19 112 109 74 70 16 141 151 181 4 113 66 12 94 58 135 77 22 156 145 123 10 25 180 120 131 169 148 100 45 132 62 166 73 177 54 75 93 35 31 182 72 48 176 104 92 142 86 53 122 137 143 130 144 23 114 133 17 149 139 167 127 15 170 117 87 44 121 97 168 115 64 173 138 68 158 43 164 140 159 105 80 39 124 9 126 52 28 171 153 63 152 179 47 59 136 125 128 155 20 50 55 107 83 32 98 172 36 96 78 91 184 38 85 110 40 41 119 111 84 82 26 134 3 187 99 46 88 42 5 103 6 51 2 65 18 160 89 37 67 106 154 175 24 116 11 34 81 49 13 161 21 147 101 76 79 102 27 186 14 178 33 29 157 165 60 108 8 174 69 90 61 129 56 118 183 7 > 41 1 1.2 10 0.12 11 -0.15 12 0.09 13 -0.15 14 0.08 15 0.19 16 0.54 17 -0.15 18 0.42 19 0.11 2 -0.19 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.19 30 0.15 31 0.15 32 0.37 33 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.55 9 -0.01 > 7 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 12 14 21 22 23 24 rings 6 20 25 26 27 28 29 rings 6 9 10 11 13 15 17 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 01C6E01D00000001 > 81.7088 > 40.615 > 1100329 8 18341910575847500521 11370993 70 17473822823386457040 11456790 92 18334871524176506811 11552529 35 18119242870852092002 11578080 2 17897983945469571501 12104220 1 18266451011238995038 12107183 9 17541655020272786466 12156800 1 16663977744275043021 12166972 35 18113339742945894047 12788726 201 18336845120902880006 13009979 54 18262248737341913726 133893 2 17766869460121033993 138480 1 15168267710199206841 14081887 123 18197774406212305568 15420108 30 17325201836395977811 17818456 19 18264773151609646006 19315092 285 17314761115335556352 20600515 1 18130518422624718217 20642791 105 18189330174492015661 20642791 35 17983033429046205069 2132832 1 18260266348104886884 22956985 138 18049995894379620434 23366157 5 17904482162300148719 23419403 2 18120349176907225429 23557571 272 17987811712821909007 23559900 14 17898008190586395575 3298306 158 17334786765193468437 345986 75 18041262293337739642 3886686 26 17545310883349980962 4366758 6 17253123356154220140 469060 322 18270415909723447651 550186 7 17985831437009966158 57527293 21 17203319052949797790 79837 15 17762903169065052947 9981440 41 17400643723172385233 > 557.65 9.31 6.01 1.54 2.5 7.22 -0.2 -11.53 1.31 -1.53 2.02 1.67 0.48 -0.66 > 1196.976 > 311.2 > 2 5 10 $$$$